2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C26H32N6O4 — CID 126680823

IUPAC2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(C3=NCc4ncccc43)CC2)n1
InChIInChI=1S/C26H32N6O4/c1-15(12-34-2)36-26-29-20(25(33)31-24-18-13-35-14-19(18)24)10-22(30-26)32-8-5-16(6-9-32)23-17-4-3-7-27-21(17)11-28-23/h3-4,7,10,15-16,18-19,24H,5-6,8-9,11-14H2,1-2H3,(H,31,33)/t15-,18-,19+,24?/m1/s1
InChIKeyNVUGUGFKHGDZNW-DGUKJNROSA-N
MW492.58 g/mol
LogP1.88
Rot. Bonds8

About 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 126680823) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID126680823
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(C3=NCc4ncccc43)CC2)n1
InChIInChI=1S/C26H32N6O4/c1-15(12-34-2)36-26-29-20(25(33)31-24-18-13-35-14-19(18)24)10-22(30-26)32-8-5-16(6-9-32)23-17-4-3-7-27-21(17)11-28-23/h3-4,7,10,15-16,18-19,24H,5-6,8-9,11-14H2,1-2H3,(H,31,33)/t15-,18-,19+,24?/m1/s1
InChIKeyNVUGUGFKHGDZNW-DGUKJNROSA-N
XLogP1.88
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 126680823) is 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.
What is the InChIKey of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is NVUGUGFKHGDZNW-DGUKJNROSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-15(12-34-2)36-26-29-20(25(33)31-24-18-13-35-14-19(18)24)10-22(30-26)32-8-5-16(6-9-32)23-17-4-3-7-27-21(17)11-28-23/h3-4,7,10,15-16,18-19,24H,5-6,8-9,11-14H2,1-2H3,(H,31,33)/t15-,18-,19+,24?/m1/s1.
What are the key properties of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).